disodium bis(3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-hydroxypropane-1-sulfonate)

C30H46N4Na2O16S4 — CID 142762340

IUPACdisodium bis(3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-hydroxypropane-1-sulfonate)
SMILESCOc1ccc(S(=O)(=O)N2CCN(CC(O)CS(=O)(=O)[O-])CC2)cc1OC.COc1ccc(S(=O)(=O)N2CCN(CC(O)CS(=O)(=O)[O-])CC2)cc1OC.[Na+].[Na+]
InChIInChI=1S/2C15H24N2O8S2.2Na/c2*1-24-14-4-3-13(9-15(14)25-2)27(22,23)17-7-5-16(6-8-17)10-12(18)11-26(19,20)21;;/h2*3-4,9,12,18H,5-8,10-11H2,1-2H3,(H,19,20,21);;/q;;2*+1/p-2
InChIKeyTWQRTKJSBLXCQR-UHFFFAOYSA-L
MW892.96 g/mol
LogP-8.16
Rot. Bonds16

About disodium bis(3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-hydroxypropane-1-sulfonate)

disodium bis(3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-hydroxypropane-1-sulfonate) (PubChem CID 142762340) has the molecular formula C30H46N4Na2O16S4 and a molecular weight of 892.96 g/mol. Its IUPAC name is disodium bis(3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-hydroxypropane-1-sulfonate).

Molecular Properties

Compound Namedisodium bis(3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-hydroxypropane-1-sulfonate)
PubChem CID142762340
Molecular FormulaC30H46N4Na2O16S4
Molecular Weight892.96 g/mol
Exact Mass892.16
IUPAC Namedisodium bis(3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-hydroxypropane-1-sulfonate)
SMILESCOc1ccc(S(=O)(=O)N2CCN(CC(O)CS(=O)(=O)[O-])CC2)cc1OC.COc1ccc(S(=O)(=O)N2CCN(CC(O)CS(=O)(=O)[O-])CC2)cc1OC.[Na+].[Na+]
InChIInChI=1S/2C15H24N2O8S2.2Na/c2*1-24-14-4-3-13(9-15(14)25-2)27(22,23)17-7-5-16(6-8-17)10-12(18)11-26(19,20)21;;/h2*3-4,9,12,18H,5-8,10-11H2,1-2H3,(H,19,20,21);;/q;;2*+1/p-2
InChIKeyTWQRTKJSBLXCQR-UHFFFAOYSA-L
XLogP-8.16
TPSA273.02 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.96
LogP ≤ 5-8.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-hydroxypropane-1-sulfonic acid
CID 142762335
1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-methylbutyl)piperazine
CID 51260705
1-[(4-chlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonylpiperazine
CID 17338184
2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-N,N-dimethylethanamine
CID 113073624
1-(3,4-dimethoxyphenyl)sulfonyl-4-(3-methylbutylsulfonyl)piperazine
CID 56549188
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine
CID 19684649
2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 9435637
1-(cyclohexylmethyl)-4-(3,4-dimethoxyphenyl)sulfonylpiperazine
CID 17468522
1-(3,4-dimethoxyphenyl)sulfonyl-4-methylpiperazin-4-ium
CID 6952496
1-[(2-chlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonylpiperazine
CID 9435627
1-(3,4-dimethoxyphenyl)sulfonyl-4-[(2-methylphenyl)methyl]piperazine
CID 9300907
1-[4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796516

Frequently Asked Questions

What is the IUPAC name of disodium bis(3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-hydroxypropane-1-sulfonate)?
The IUPAC name of disodium bis(3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-hydroxypropane-1-sulfonate) (CID 142762340) is disodium bis(3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-hydroxypropane-1-sulfonate).
What is the SMILES notation for disodium bis(3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-hydroxypropane-1-sulfonate)?
The canonical SMILES for disodium bis(3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-hydroxypropane-1-sulfonate) is COc1ccc(S(=O)(=O)N2CCN(CC(O)CS(=O)(=O)[O-])CC2)cc1OC.COc1ccc(S(=O)(=O)N2CCN(CC(O)CS(=O)(=O)[O-])CC2)cc1OC.[Na+].[Na+].
What is the InChIKey of disodium bis(3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-hydroxypropane-1-sulfonate)?
The InChIKey is TWQRTKJSBLXCQR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C15H24N2O8S2.2Na/c2*1-24-14-4-3-13(9-15(14)25-2)27(22,23)17-7-5-16(6-8-17)10-12(18)11-26(19,20)21;;/h2*3-4,9,12,18H,5-8,10-11H2,1-2H3,(H,19,20,21);;/q;;2*+1/p-2.
What are the key properties of disodium bis(3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-hydroxypropane-1-sulfonate)?
disodium bis(3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-hydroxypropane-1-sulfonate) has a molecular weight of 892.96 g/mol, XLogP of -8.16, 16 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for disodium bis(3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-hydroxypropane-1-sulfonate) is sourced from PubChem (CID 142762340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).